ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate

C23H32N4O5S — CID 102175321

IUPACethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate
SMILESCCOC(=O)/C1=C/SC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H32N4O5S/c1-4-32-23(31)19-13-33-12-16(24)20(28)25-18(11-15-8-6-5-7-9-15)22(30)26-17(10-14(2)3)21(29)27-19/h5-9,13-14,16-18H,4,10-12,24H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/b19-13-/t16-,17-,18-/m0/s1
InChIKeyNTVVIJRNSADALV-YSCNISLSSA-N
MW476.60 g/mol
LogP0.84
Rot. Bonds6

About ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate

ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate (PubChem CID 102175321) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate
PubChem CID102175321
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Nameethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate
SMILESCCOC(=O)/C1=C/SC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H32N4O5S/c1-4-32-23(31)19-13-33-12-16(24)20(28)25-18(11-15-8-6-5-7-9-15)22(30)26-17(10-14(2)3)21(29)27-19/h5-9,13-14,16-18H,4,10-12,24H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/b19-13-/t16-,17-,18-/m0/s1
InChIKeyNTVVIJRNSADALV-YSCNISLSSA-N
XLogP0.84
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate with MolForge

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Related Compounds

(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177484158
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
CID 155562027
methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate
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(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate?
The IUPAC name of ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate (CID 102175321) is ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate?
The canonical SMILES for ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate is CCOC(=O)/C1=C/SC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate?
The InChIKey is NTVVIJRNSADALV-YSCNISLSSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-4-32-23(31)19-13-33-12-16(24)20(28)25-18(11-15-8-6-5-7-9-15)22(30)26-17(10-14(2)3)21(29)27-19/h5-9,13-14,16-18H,4,10-12,24H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/b19-13-/t16-,17-,18-/m0/s1.
What are the key properties of ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate?
ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate is sourced from PubChem (CID 102175321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).